N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 462279
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(Cc2c(nccc2)N)C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)Cc1cccnc1N
• InChI: InChI=1S/C19H29N5O2/c1-2-5-14-10-23(11-15-6-3-8-21-19(15)20)12-16(14)22-17(25)13-24-9-4-7-18(24)26/h3,6,8,14,16H,2,4-5,7,9-13H2,1H3,(H2,20,21)(H,22,25)/t14-,16-/m0/s1
• InChIKey: ZUCGTCZOCYTCKP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.287946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.347127
• LogD (pH = 7.4): -0.5423371
• Log P: 0.14642307
• 摩尔折射率: 101.6318 cm^3
• 极化性: 38.843822 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.23
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7